2-bromo-3,7,7-trimethylcyclooct-3-en-1-one

C11H17BrO — CID 131870974

IUPAC2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
SMILESCC1=CCCC(C)(C)CC(=O)C1Br
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h5,10H,4,6-7H2,1-3H3
InChIKeySNWAZLFDHFSUGV-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.48
Rot. Bonds

About 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one

2-bromo-3,7,7-trimethylcyclooct-3-en-1-one (PubChem CID 131870974) has the molecular formula C11H17BrO and a molecular weight of 245.16 g/mol. Its IUPAC name is 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one.

Molecular Properties

Compound Name2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
PubChem CID131870974
Molecular FormulaC11H17BrO
Molecular Weight245.16 g/mol
Exact Mass244.05
IUPAC Name2-bromo-3,7,7-trimethylcyclooct-3-en-1-one
SMILESCC1=CCCC(C)(C)CC(=O)C1Br
InChIInChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h5,10H,4,6-7H2,1-3H3
InChIKeySNWAZLFDHFSUGV-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6S)-1,5,5,6-tetramethylcyclohexene
CID 11768696
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
5,5-dimethylcyclohexene-1-carboxylate
CID 20569392
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)cyclohex-2-en-1-one
CID 14576584
(3aS,6aS)-3,3,6-trimethyl-2,3a,4,6a-tetrahydropentalen-1-one
CID 95565198
methyl 5,5-dimethylcyclohexene-1-carboxylate
CID 20694542
2,6,6-trimethylcyclohex-2-ene-1-carbothioate
CID 19867145
2,6,6-trimethylcyclohex-2-ene-1-carbonyl chloride
CID 14042479
(4aS,6S,9aR)-1,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 102242688
6-ethyl-1,5,5-trimethylcyclohexene
CID 143426424
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
2-[(5,5-dimethylcyclohexen-1-yl)methyl]-1,3-dioxolane
CID 71390760

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one?
The IUPAC name of 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one (CID 131870974) is 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one.
What is the SMILES notation for 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one?
The canonical SMILES for 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one is CC1=CCCC(C)(C)CC(=O)C1Br.
What is the InChIKey of 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one?
The InChIKey is SNWAZLFDHFSUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO/c1-8-5-4-6-11(2,3)7-9(13)10(8)12/h5,10H,4,6-7H2,1-3H3.
What are the key properties of 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one?
2-bromo-3,7,7-trimethylcyclooct-3-en-1-one has a molecular weight of 245.16 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,7,7-trimethylcyclooct-3-en-1-one is sourced from PubChem (CID 131870974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).